(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[3-(methoxymethyl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine

C33H53ClN2O — CID 58457918

About (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[3-(methoxymethyl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[3-(methoxymethyl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine (PubChem CID 58457918) has the molecular formula C33H53ClN2O and a molecular weight of 529.25 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[3-(methoxymethyl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[3-(methoxymethyl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine
• PubChem CID: 58457918
• Molecular Formula: C33H53ClN2O
• Molecular Weight: 529.25 g/mol
• Exact Mass: 528.38
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[3-(methoxymethyl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine
• SMILES: COCC1=CC(C2C=CC=C(CN[C@@H](CN3CCC(C4CC=C(Cl)CC4)C(C)(C)C3)C(C)C)C2)CCC1
• InChI: InChI=1S/C33H53ClN2O/c1-24(2)32(21-36-17-16-31(33(3,4)23-36)27-12-14-30(34)15-13-27)35-20-25-8-6-10-28(18-25)29-11-7-9-26(19-29)22-37-5/h6,8,10,14,19,24,27-29,31-32,35H,7,9,11-13,15-18,20-23H2,1-5H3/t27?,28?,29?,31?,32-/m0/s1
• InChIKey: MSATVRSWURBGMR-XDDVCMKCSA-N
• XLogP: 7.75
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.25
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[3-(methoxymethyl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[3-(methoxymethyl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine (CID 58457918) is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[3-(methoxymethyl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine.

What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[3-(methoxymethyl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine?

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[3-(methoxymethyl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine is COCC1=CC(C2C=CC=C(CN[C@@H](CN3CCC(C4CC=C(Cl)CC4)C(C)(C)C3)C(C)C)C2)CCC1.

What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[3-(methoxymethyl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine?

The InChIKey is MSATVRSWURBGMR-XDDVCMKCSA-N. The full InChI is InChI=1S/C33H53ClN2O/c1-24(2)32(21-36-17-16-31(33(3,4)23-36)27-12-14-30(34)15-13-27)35-20-25-8-6-10-28(18-25)29-11-7-9-26(19-29)22-37-5/h6,8,10,14,19,24,27-29,31-32,35H,7,9,11-13,15-18,20-23H2,1-5H3/t27?,28?,29?,31?,32-/m0/s1.

What are the key properties of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[3-(methoxymethyl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine?

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[3-(methoxymethyl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine has a molecular weight of 529.25 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[3-(methoxymethyl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).